International
Tables for
Crystallography
Volume H
Powder diffraction
Edited by C. J. Gilmore, J. A. Kaduk and H. Schenk

International Tables for Crystallography (2018). Vol. H, ch. 3.7, p. 318

Section 3.7.6. Metals data file (CRYSTMET)

J. A. Kaduka,b,c*

aDepartment of Chemistry, Illinois Institute of Technology, 3101 South Dearborn Street, Chicago, IL 60616, USA,bDepartment of Physics, North Central College, 131 South Loomis Street, Naperville, IL 60540, USA, and cPoly Crystallography Inc., 423 East Chicago Avenue, Naperville, IL 60540, USA
Correspondence e-mail: kaduk@polycrystallography.com

3.7.6. Metals data file (CRYSTMET)

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CRYSTMET (White et al., 2002[link]) began as a database of critically evaluated crystallographic data for metals, including alloys, intermetallics and minerals, and has grown to include inorganic compounds in general. It was started in 1960 by Cromer and Larson at Los Alamos National Laboratory, and its development was continued by the National Research Council of Canada. In 1996, the production and dissemination was transferred to Toth Information Systems.

CRYSTMET contains chemical, crystallographic and bibliographic data, together with comments regarding experimental details for each study. Using these data, a number of associated data files are generated, with the major one being a file of calculated powder patterns. Entry into CRYSTMET is via a number of search screens, including chemistry, bibliographic information, unit cell and reduced cell, powder patterns (using the positions of the strongest peaks as input), formula, structure type, Pearson symbol and space group. The results of queries reside in sets, which can be further manipulated using logical operations.

The results are displayed as a series of screens, which include crystallographic data, distances and angles, and the powder pattern. There is some ability to customize the calculation of the powder pattern of an entry; the calculation is performed for Debye–Scherrer geometry. Included on the Results tabs is a direct interface to the MISSYM program (Le Page, 1987[link], 1988[link]), which searches the reported structure for additional symmetry elements. This is a very useful tool for detecting missed symmetry.

References

Le Page, Y. (1987). Computer derivation of the symmetry elements implied in a structure description. J. Appl. Cryst. 20, 264–269.Google Scholar
Le Page, Y. (1988). MISSYM1.1 – a flexible new release. J. Appl. Cryst. 21, 983–984.Google Scholar
White, P. S., Rodgers, J. R. & Le Page, Y. (2002). CRYSTMET: a database of the structures and powder patterns of metals and intermetallics. Acta Cryst. B58, 343–348.Google Scholar








































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